4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine

C10H15BrN4O3 — CID 2984088

IUPAC4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine
SMILESCc1c(Br)c([N+](=O)[O-])nn1CCN1CCOCC1
InChIInChI=1S/C10H15BrN4O3/c1-8-9(11)10(15(16)17)12-14(8)3-2-13-4-6-18-7-5-13/h2-7H2,1H3
InChIKeyXKIOQBNICVXEQK-UHFFFAOYSA-N
MW319.16 g/mol
LogP1.19
Rot. Bonds4

About 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine

4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine (PubChem CID 2984088) has the molecular formula C10H15BrN4O3 and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine
PubChem CID2984088
Molecular FormulaC10H15BrN4O3
Molecular Weight319.16 g/mol
Exact Mass318.03
IUPAC Name4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine
SMILESCc1c(Br)c([N+](=O)[O-])nn1CCN1CCOCC1
InChIInChI=1S/C10H15BrN4O3/c1-8-9(11)10(15(16)17)12-14(8)3-2-13-4-6-18-7-5-13/h2-7H2,1H3
InChIKeyXKIOQBNICVXEQK-UHFFFAOYSA-N
XLogP1.19
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine (CID 2984088) is 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine is Cc1c(Br)c([N+](=O)[O-])nn1CCN1CCOCC1.
What is the InChIKey of 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine?
The InChIKey is XKIOQBNICVXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O3/c1-8-9(11)10(15(16)17)12-14(8)3-2-13-4-6-18-7-5-13/h2-7H2,1H3.
What are the key properties of 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine?
4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine has a molecular weight of 319.16 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethyl]morpholine is sourced from PubChem (CID 2984088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).